(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide

C28H28F3N7O4S2 — CID 168872909

IUPAC(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3cnc4ccccc4c3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C28H28F3N7O4S2/c1-15-23(17-8-9-33-22(11-17)27(2,3)28(29,30)31)43-25(35-15)36-26(40)38-14-18(12-21(38)24(32)39)37-44(41,42)19-10-16-6-4-5-7-20(16)34-13-19/h4-11,13,18,21,37H,12,14H2,1-3H3,(H2,32,39)(H,35,36,40)/t18-,21+/m1/s1
InChIKeyYTYVVVDIXJXEBE-NQIIRXRSSA-N
MW647.71 g/mol
LogP4.34
Rot. Bonds7

About (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide

(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide (PubChem CID 168872909) has the molecular formula C28H28F3N7O4S2 and a molecular weight of 647.71 g/mol. Its IUPAC name is (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
PubChem CID168872909
Molecular FormulaC28H28F3N7O4S2
Molecular Weight647.71 g/mol
Exact Mass647.16
IUPAC Name(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3cnc4ccccc4c3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C28H28F3N7O4S2/c1-15-23(17-8-9-33-22(11-17)27(2,3)28(29,30)31)43-25(35-15)36-26(40)38-14-18(12-21(38)24(32)39)37-44(41,42)19-10-16-6-4-5-7-20(16)34-13-19/h4-11,13,18,21,37H,12,14H2,1-3H3,(H2,32,39)(H,35,36,40)/t18-,21+/m1/s1
InChIKeyYTYVVVDIXJXEBE-NQIIRXRSSA-N
XLogP4.34
TPSA160.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.71
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide (CID 168872909) is (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3cnc4ccccc4c3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide?
The InChIKey is YTYVVVDIXJXEBE-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H28F3N7O4S2/c1-15-23(17-8-9-33-22(11-17)27(2,3)28(29,30)31)43-25(35-15)36-26(40)38-14-18(12-21(38)24(32)39)37-44(41,42)19-10-16-6-4-5-7-20(16)34-13-19/h4-11,13,18,21,37H,12,14H2,1-3H3,(H2,32,39)(H,35,36,40)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide?
(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide has a molecular weight of 647.71 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 168872909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).